USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 45:sc=0.000633 USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.0232 X(o=-0.023,f=-0.015) USER MOD Single : A 1 SER N :NH3+ -102:sc= 0.0761 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 160:sc= -0.102 (180deg=-0.555) USER MOD Single : A 5 GLN : amide:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 12 GLN : amide:sc= -1.92 K(o=-1.9,f=-3.2) USER MOD Single : A 13 ASN : amide:sc= -0.0133 X(o=-0.013,f=-0.45) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0376) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.600 -0.192 7.822 1.00 0.00 N ATOM 2 CA SER A 1 5.484 -0.715 6.466 1.00 0.00 C ATOM 3 C SER A 1 6.586 -0.155 5.572 1.00 0.00 C ATOM 4 O SER A 1 7.188 0.873 5.882 1.00 0.00 O ATOM 5 CB SER A 1 4.113 -0.372 5.880 1.00 0.00 C ATOM 6 OG SER A 1 4.044 0.994 5.509 1.00 0.00 O ATOM 0 H1 SER A 1 6.030 -0.913 8.436 1.00 0.00 H new ATOM 0 H2 SER A 1 6.198 0.659 7.816 1.00 0.00 H new ATOM 0 H3 SER A 1 4.655 0.051 8.182 1.00 0.00 H new ATOM 0 HA SER A 1 5.591 -1.799 6.510 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.919 -0.999 5.010 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.336 -0.593 6.612 1.00 0.00 H new ATOM 0 HG SER A 1 3.159 1.187 5.136 1.00 0.00 H new ATOM 12 N GLU A 2 6.843 -0.839 4.461 1.00 0.00 N ATOM 13 CA GLU A 2 7.873 -0.410 3.522 1.00 0.00 C ATOM 14 C GLU A 2 7.391 -0.558 2.082 1.00 0.00 C ATOM 15 O GLU A 2 6.801 -1.574 1.714 1.00 0.00 O ATOM 16 CB GLU A 2 9.154 -1.221 3.729 1.00 0.00 C ATOM 17 CG GLU A 2 8.913 -2.595 4.332 1.00 0.00 C ATOM 18 CD GLU A 2 7.947 -3.429 3.515 1.00 0.00 C ATOM 19 OE1 GLU A 2 8.308 -3.819 2.385 1.00 0.00 O ATOM 20 OE2 GLU A 2 6.829 -3.693 4.006 1.00 0.00 O ATOM 0 H GLU A 2 6.353 -1.691 4.190 1.00 0.00 H new ATOM 0 HA GLU A 2 8.084 0.643 3.710 1.00 0.00 H new ATOM 0 HB2 GLU A 2 9.659 -1.338 2.770 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.827 -0.661 4.378 1.00 0.00 H new ATOM 0 HG2 GLU A 2 9.863 -3.123 4.415 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.523 -2.480 5.343 1.00 0.00 H new ATOM 27 N LYS A 3 7.648 0.463 1.270 1.00 0.00 N ATOM 28 CA LYS A 3 7.243 0.448 -0.130 1.00 0.00 C ATOM 29 C LYS A 3 8.110 1.391 -0.957 1.00 0.00 C ATOM 30 O LYS A 3 8.762 2.294 -0.433 1.00 0.00 O ATOM 31 CB LYS A 3 5.770 0.844 -0.261 1.00 0.00 C ATOM 32 CG LYS A 3 4.820 -0.341 -0.274 1.00 0.00 C ATOM 33 CD LYS A 3 3.542 -0.022 -1.032 1.00 0.00 C ATOM 34 CE LYS A 3 2.533 -1.156 -0.924 1.00 0.00 C ATOM 35 NZ LYS A 3 2.215 -1.482 0.493 1.00 0.00 N ATOM 0 H LYS A 3 8.135 1.311 1.559 1.00 0.00 H new ATOM 0 HA LYS A 3 7.375 -0.565 -0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.505 1.503 0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.637 1.416 -1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.312 -1.198 -0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.576 -0.624 0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.104 0.895 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.775 0.160 -2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.618 -0.879 -1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.928 -2.042 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.311 -1.994 0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.970 -2.077 0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.142 -0.603 1.044 1.00 0.00 H new ATOM 49 N PRO A 4 8.117 1.181 -2.282 1.00 0.00 N ATOM 50 CA PRO A 4 8.899 2.004 -3.210 1.00 0.00 C ATOM 51 C PRO A 4 8.344 3.418 -3.339 1.00 0.00 C ATOM 52 O PRO A 4 8.968 4.285 -3.951 1.00 0.00 O ATOM 53 CB PRO A 4 8.773 1.256 -4.540 1.00 0.00 C ATOM 54 CG PRO A 4 7.497 0.496 -4.427 1.00 0.00 C ATOM 55 CD PRO A 4 7.363 0.124 -2.976 1.00 0.00 C ATOM 0 HA PRO A 4 9.928 2.132 -2.874 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.749 1.947 -5.382 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.619 0.588 -4.700 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.652 1.102 -4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.515 -0.393 -5.058 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.320 0.102 -2.661 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.777 -0.864 -2.774 1.00 0.00 H new ATOM 63 N GLN A 5 7.170 3.643 -2.759 1.00 0.00 N ATOM 64 CA GLN A 5 6.532 4.954 -2.809 1.00 0.00 C ATOM 65 C GLN A 5 6.859 5.765 -1.559 1.00 0.00 C ATOM 66 O GLN A 5 6.117 6.673 -1.187 1.00 0.00 O ATOM 67 CB GLN A 5 5.017 4.802 -2.952 1.00 0.00 C ATOM 68 CG GLN A 5 4.387 3.942 -1.869 1.00 0.00 C ATOM 69 CD GLN A 5 2.927 4.278 -1.632 1.00 0.00 C ATOM 70 OE1 GLN A 5 2.048 3.434 -1.806 1.00 0.00 O ATOM 71 NE2 GLN A 5 2.662 5.516 -1.232 1.00 0.00 N ATOM 0 H GLN A 5 6.641 2.935 -2.249 1.00 0.00 H new ATOM 0 HA GLN A 5 6.919 5.487 -3.677 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.558 5.790 -2.933 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.794 4.366 -3.926 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.473 2.892 -2.148 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.941 4.071 -0.939 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.422 6.183 -1.101 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.698 5.800 -1.056 1.00 0.00 H new ATOM 80 N GLN A 6 7.973 5.430 -0.916 1.00 0.00 N ATOM 81 CA GLN A 6 8.395 6.127 0.293 1.00 0.00 C ATOM 82 C GLN A 6 9.172 7.393 -0.052 1.00 0.00 C ATOM 83 O GLN A 6 9.111 8.386 0.673 1.00 0.00 O ATOM 84 CB GLN A 6 9.255 5.208 1.163 1.00 0.00 C ATOM 85 CG GLN A 6 10.654 4.983 0.612 1.00 0.00 C ATOM 86 CD GLN A 6 11.341 3.783 1.235 1.00 0.00 C ATOM 87 OE1 GLN A 6 11.446 2.723 0.617 1.00 0.00 O ATOM 88 NE2 GLN A 6 11.813 3.944 2.465 1.00 0.00 N ATOM 0 H GLN A 6 8.599 4.681 -1.212 1.00 0.00 H new ATOM 0 HA GLN A 6 7.502 6.411 0.849 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.332 5.635 2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.754 4.245 1.265 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.597 4.844 -0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 6 11.257 5.874 0.788 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.704 4.840 2.940 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.285 3.172 2.935 1.00 0.00 H new ATOM 97 N GLU A 7 9.902 7.350 -1.162 1.00 0.00 N ATOM 98 CA GLU A 7 10.690 8.495 -1.602 1.00 0.00 C ATOM 99 C GLU A 7 9.790 9.685 -1.922 1.00 0.00 C ATOM 100 O GLU A 7 10.150 10.836 -1.672 1.00 0.00 O ATOM 101 CB GLU A 7 11.523 8.127 -2.831 1.00 0.00 C ATOM 102 CG GLU A 7 12.997 7.914 -2.526 1.00 0.00 C ATOM 103 CD GLU A 7 13.895 8.313 -3.681 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.454 8.195 -4.843 1.00 0.00 O ATOM 105 OE2 GLU A 7 15.038 8.744 -3.422 1.00 0.00 O ATOM 0 H GLU A 7 9.964 6.535 -1.772 1.00 0.00 H new ATOM 0 HA GLU A 7 11.359 8.776 -0.789 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.118 7.218 -3.275 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.425 8.917 -3.576 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.269 8.492 -1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.166 6.865 -2.285 1.00 0.00 H new ATOM 112 N LEU A 8 8.617 9.399 -2.477 1.00 0.00 N ATOM 113 CA LEU A 8 7.663 10.445 -2.831 1.00 0.00 C ATOM 114 C LEU A 8 7.370 11.342 -1.633 1.00 0.00 C ATOM 115 O LEU A 8 7.409 12.567 -1.740 1.00 0.00 O ATOM 116 CB LEU A 8 6.365 9.824 -3.348 1.00 0.00 C ATOM 117 CG LEU A 8 5.352 10.794 -3.957 1.00 0.00 C ATOM 118 CD1 LEU A 8 5.891 11.385 -5.251 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.023 10.095 -4.200 1.00 0.00 C ATOM 0 H LEU A 8 8.304 8.452 -2.691 1.00 0.00 H new ATOM 0 HA LEU A 8 8.105 11.055 -3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.618 9.076 -4.099 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.884 9.298 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 8 5.187 11.608 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.157 12.073 -5.670 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.817 11.923 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.086 10.584 -5.964 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.315 10.801 -4.634 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.171 9.261 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.630 9.721 -3.254 1.00 0.00 H new ATOM 131 N GLU A 9 7.078 10.723 -0.494 1.00 0.00 N ATOM 132 CA GLU A 9 6.781 11.467 0.725 1.00 0.00 C ATOM 133 C GLU A 9 7.870 12.496 1.013 1.00 0.00 C ATOM 134 O GLU A 9 7.593 13.581 1.524 1.00 0.00 O ATOM 135 CB GLU A 9 6.640 10.511 1.911 1.00 0.00 C ATOM 136 CG GLU A 9 5.460 9.562 1.791 1.00 0.00 C ATOM 137 CD GLU A 9 5.167 8.828 3.086 1.00 0.00 C ATOM 138 OE1 GLU A 9 6.115 8.603 3.867 1.00 0.00 O ATOM 139 OE2 GLU A 9 3.991 8.480 3.318 1.00 0.00 O ATOM 0 H GLU A 9 7.041 9.709 -0.389 1.00 0.00 H new ATOM 0 HA GLU A 9 5.838 11.993 0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.556 9.928 2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.535 11.094 2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.576 10.124 1.488 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.661 8.836 1.004 1.00 0.00 H new ATOM 146 N GLU A 10 9.109 12.146 0.683 1.00 0.00 N ATOM 147 CA GLU A 10 10.240 13.038 0.909 1.00 0.00 C ATOM 148 C GLU A 10 10.224 14.199 -0.081 1.00 0.00 C ATOM 149 O GLU A 10 10.509 15.342 0.279 1.00 0.00 O ATOM 150 CB GLU A 10 11.558 12.269 0.788 1.00 0.00 C ATOM 151 CG GLU A 10 11.652 11.073 1.720 1.00 0.00 C ATOM 152 CD GLU A 10 11.636 11.472 3.183 1.00 0.00 C ATOM 153 OE1 GLU A 10 12.550 12.209 3.608 1.00 0.00 O ATOM 154 OE2 GLU A 10 10.709 11.046 3.903 1.00 0.00 O ATOM 0 H GLU A 10 9.355 11.252 0.259 1.00 0.00 H new ATOM 0 HA GLU A 10 10.154 13.442 1.918 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.677 11.928 -0.240 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.385 12.947 0.996 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.820 10.397 1.522 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.568 10.522 1.507 1.00 0.00 H new ATOM 161 N CYS A 11 9.888 13.898 -1.331 1.00 0.00 N ATOM 162 CA CYS A 11 9.833 14.915 -2.375 1.00 0.00 C ATOM 163 C CYS A 11 8.776 15.968 -2.053 1.00 0.00 C ATOM 164 O CYS A 11 9.061 17.165 -2.046 1.00 0.00 O ATOM 165 CB CYS A 11 9.530 14.270 -3.729 1.00 0.00 C ATOM 166 SG CYS A 11 10.126 15.228 -5.159 1.00 0.00 S ATOM 0 H CYS A 11 9.650 12.958 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 11 10.806 15.404 -2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.981 13.278 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.453 14.132 -3.821 1.00 0.00 H new ATOM 171 N GLN A 12 7.556 15.512 -1.787 1.00 0.00 N ATOM 172 CA GLN A 12 6.458 16.415 -1.464 1.00 0.00 C ATOM 173 C GLN A 12 6.754 17.198 -0.189 1.00 0.00 C ATOM 174 O GLN A 12 6.514 18.403 -0.120 1.00 0.00 O ATOM 175 CB GLN A 12 5.155 15.629 -1.303 1.00 0.00 C ATOM 176 CG GLN A 12 4.811 14.767 -2.507 1.00 0.00 C ATOM 177 CD GLN A 12 3.317 14.637 -2.724 1.00 0.00 C ATOM 178 OE1 GLN A 12 2.553 14.460 -1.775 1.00 0.00 O ATOM 179 NE2 GLN A 12 2.891 14.725 -3.979 1.00 0.00 N ATOM 0 H GLN A 12 7.303 14.524 -1.789 1.00 0.00 H new ATOM 0 HA GLN A 12 6.349 17.123 -2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.231 14.993 -0.421 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.339 16.328 -1.122 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.268 15.196 -3.399 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.243 13.775 -2.374 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.559 14.872 -4.735 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.895 14.645 -4.186 1.00 0.00 H new ATOM 188 N ASN A 13 7.276 16.505 0.818 1.00 0.00 N ATOM 189 CA ASN A 13 7.603 17.136 2.091 1.00 0.00 C ATOM 190 C ASN A 13 8.531 18.329 1.885 1.00 0.00 C ATOM 191 O ASN A 13 8.376 19.368 2.526 1.00 0.00 O ATOM 192 CB ASN A 13 8.257 16.123 3.033 1.00 0.00 C ATOM 193 CG ASN A 13 8.874 16.781 4.252 1.00 0.00 C ATOM 194 OD1 ASN A 13 8.316 17.726 4.810 1.00 0.00 O ATOM 195 ND2 ASN A 13 10.031 16.283 4.671 1.00 0.00 N ATOM 0 H ASN A 13 7.481 15.507 0.777 1.00 0.00 H new ATOM 0 HA ASN A 13 6.676 17.493 2.539 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.511 15.396 3.354 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.027 15.572 2.492 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.494 16.685 5.486 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.457 15.499 4.177 1.00 0.00 H new ATOM 202 N VAL A 14 9.497 18.172 0.986 1.00 0.00 N ATOM 203 CA VAL A 14 10.449 19.236 0.692 1.00 0.00 C ATOM 204 C VAL A 14 9.769 20.403 -0.015 1.00 0.00 C ATOM 205 O VAL A 14 10.048 21.567 0.273 1.00 0.00 O ATOM 206 CB VAL A 14 11.610 18.726 -0.182 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.572 19.858 -0.507 1.00 0.00 C ATOM 208 CG2 VAL A 14 12.335 17.581 0.510 1.00 0.00 C ATOM 0 H VAL A 14 9.641 17.317 0.448 1.00 0.00 H new ATOM 0 HA VAL A 14 10.847 19.577 1.648 1.00 0.00 H new ATOM 0 HB VAL A 14 11.198 18.351 -1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.385 19.478 -1.125 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.042 20.642 -1.047 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.979 20.266 0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.152 17.233 -0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.735 17.927 1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.638 16.762 0.685 1.00 0.00 H new ATOM 218 N CYS A 15 8.873 20.083 -0.944 1.00 0.00 N ATOM 219 CA CYS A 15 8.152 21.103 -1.695 1.00 0.00 C ATOM 220 C CYS A 15 7.387 22.031 -0.755 1.00 0.00 C ATOM 221 O CYS A 15 7.408 23.251 -0.918 1.00 0.00 O ATOM 222 CB CYS A 15 7.186 20.450 -2.684 1.00 0.00 C ATOM 223 SG CYS A 15 7.991 19.359 -3.901 1.00 0.00 S ATOM 0 H CYS A 15 8.629 19.125 -1.194 1.00 0.00 H new ATOM 0 HA CYS A 15 8.881 21.696 -2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.448 19.873 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.644 21.232 -3.216 1.00 0.00 H new ATOM 228 N ARG A 16 6.712 21.443 0.227 1.00 0.00 N ATOM 229 CA ARG A 16 5.938 22.215 1.192 1.00 0.00 C ATOM 230 C ARG A 16 6.855 23.057 2.074 1.00 0.00 C ATOM 231 O ARG A 16 6.400 23.960 2.775 1.00 0.00 O ATOM 232 CB ARG A 16 5.091 21.284 2.061 1.00 0.00 C ATOM 233 CG ARG A 16 4.169 20.377 1.262 1.00 0.00 C ATOM 234 CD ARG A 16 3.976 19.035 1.949 1.00 0.00 C ATOM 235 NE ARG A 16 3.458 18.021 1.034 1.00 0.00 N ATOM 236 CZ ARG A 16 2.847 16.912 1.436 1.00 0.00 C ATOM 237 NH1 ARG A 16 2.677 16.676 2.730 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.403 16.037 0.543 1.00 0.00 N ATOM 0 H ARG A 16 6.685 20.434 0.376 1.00 0.00 H new ATOM 0 HA ARG A 16 5.278 22.884 0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.752 20.669 2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.492 21.885 2.746 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.202 20.863 1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.584 20.221 0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.927 18.699 2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.289 19.152 2.787 1.00 0.00 H new ATOM 0 HE ARG A 16 3.572 18.173 0.032 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.016 17.347 3.420 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.207 15.824 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.531 16.216 -0.453 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.934 15.186 0.853 1.00 0.00 H new ATOM 252 N MET A 17 8.149 22.754 2.034 1.00 0.00 N ATOM 253 CA MET A 17 9.130 23.484 2.829 1.00 0.00 C ATOM 254 C MET A 17 9.786 24.587 2.004 1.00 0.00 C ATOM 255 O MET A 17 10.726 25.240 2.457 1.00 0.00 O ATOM 256 CB MET A 17 10.197 22.528 3.364 1.00 0.00 C ATOM 257 CG MET A 17 9.926 22.046 4.780 1.00 0.00 C ATOM 258 SD MET A 17 11.156 22.633 5.961 1.00 0.00 S ATOM 259 CE MET A 17 12.337 21.287 5.916 1.00 0.00 C ATOM 0 H MET A 17 8.542 22.008 1.460 1.00 0.00 H new ATOM 0 HA MET A 17 8.610 23.944 3.670 1.00 0.00 H new ATOM 0 HB2 MET A 17 10.265 21.665 2.702 1.00 0.00 H new ATOM 0 HB3 MET A 17 11.166 23.027 3.338 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.938 22.384 5.092 1.00 0.00 H new ATOM 0 HG3 MET A 17 9.908 20.956 4.791 1.00 0.00 H new ATOM 0 HE1 MET A 17 13.160 21.502 6.597 1.00 0.00 H new ATOM 0 HE2 MET A 17 11.847 20.362 6.221 1.00 0.00 H new ATOM 0 HE3 MET A 17 12.724 21.176 4.903 1.00 0.00 H new ATOM 269 N LYS A 18 9.285 24.790 0.790 1.00 0.00 N ATOM 270 CA LYS A 18 9.822 25.813 -0.099 1.00 0.00 C ATOM 271 C LYS A 18 9.385 27.205 0.348 1.00 0.00 C ATOM 272 O LYS A 18 10.120 28.179 0.182 1.00 0.00 O ATOM 273 CB LYS A 18 9.363 25.561 -1.537 1.00 0.00 C ATOM 274 CG LYS A 18 9.913 24.276 -2.134 1.00 0.00 C ATOM 275 CD LYS A 18 11.431 24.298 -2.201 1.00 0.00 C ATOM 276 CE LYS A 18 11.964 23.204 -3.113 1.00 0.00 C ATOM 277 NZ LYS A 18 13.448 23.102 -3.049 1.00 0.00 N ATOM 0 H LYS A 18 8.507 24.259 0.399 1.00 0.00 H new ATOM 0 HA LYS A 18 10.910 25.761 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.274 25.526 -1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.669 26.401 -2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.587 23.426 -1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.506 24.135 -3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.766 25.270 -2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.842 24.171 -1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.522 22.249 -2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.658 23.406 -4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.772 22.345 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.871 24.005 -3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.739 22.884 -2.075 1.00 0.00 H new ATOM 291 N ARG A 19 8.187 27.290 0.917 1.00 0.00 N ATOM 292 CA ARG A 19 7.653 28.563 1.386 1.00 0.00 C ATOM 293 C ARG A 19 7.726 29.621 0.289 1.00 0.00 C ATOM 294 O ARG A 19 7.927 30.804 0.566 1.00 0.00 O ATOM 295 CB ARG A 19 8.423 29.039 2.620 1.00 0.00 C ATOM 296 CG ARG A 19 8.033 28.314 3.898 1.00 0.00 C ATOM 297 CD ARG A 19 8.295 29.171 5.126 1.00 0.00 C ATOM 298 NE ARG A 19 7.436 30.351 5.164 1.00 0.00 N ATOM 299 CZ ARG A 19 7.493 31.272 6.120 1.00 0.00 C ATOM 300 NH1 ARG A 19 8.365 31.149 7.111 1.00 0.00 N ATOM 301 NH2 ARG A 19 6.678 32.318 6.085 1.00 0.00 N ATOM 0 H ARG A 19 7.568 26.493 1.064 1.00 0.00 H new ATOM 0 HA ARG A 19 6.607 28.413 1.653 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.491 28.903 2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.255 30.108 2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.977 28.046 3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.595 27.383 3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.133 28.576 6.025 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.339 29.483 5.134 1.00 0.00 H new ATOM 0 HE ARG A 19 6.755 30.475 4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.994 30.346 7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.407 31.857 7.844 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.006 32.416 5.324 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.723 33.024 6.820 1.00 0.00 H new ATOM 315 N TRP A 20 7.562 29.187 -0.955 1.00 0.00 N ATOM 316 CA TRP A 20 7.609 30.097 -2.095 1.00 0.00 C ATOM 317 C TRP A 20 6.211 30.582 -2.462 1.00 0.00 C ATOM 318 O TRP A 20 5.920 31.776 -2.395 1.00 0.00 O ATOM 319 CB TRP A 20 8.256 29.408 -3.297 1.00 0.00 C ATOM 320 CG TRP A 20 9.746 29.293 -3.184 1.00 0.00 C ATOM 321 CD1 TRP A 20 10.582 30.122 -2.493 1.00 0.00 C ATOM 322 CD2 TRP A 20 10.576 28.291 -3.783 1.00 0.00 C ATOM 323 NE1 TRP A 20 11.882 29.696 -2.625 1.00 0.00 N ATOM 324 CE2 TRP A 20 11.905 28.574 -3.411 1.00 0.00 C ATOM 325 CE3 TRP A 20 10.325 27.182 -4.595 1.00 0.00 C ATOM 326 CZ2 TRP A 20 12.976 27.788 -3.825 1.00 0.00 C ATOM 327 CZ3 TRP A 20 11.390 26.403 -5.005 1.00 0.00 C ATOM 328 CH2 TRP A 20 12.702 26.708 -4.620 1.00 0.00 C ATOM 0 H TRP A 20 7.395 28.211 -1.201 1.00 0.00 H new ATOM 0 HA TRP A 20 8.211 30.961 -1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 20 7.829 28.411 -3.409 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.009 29.964 -4.202 1.00 0.00 H new ATOM 0 HD1 TRP A 20 10.268 30.986 -1.926 1.00 0.00 H new ATOM 0 HE1 TRP A 20 12.698 30.143 -2.206 1.00 0.00 H new ATOM 0 HE3 TRP A 20 9.317 26.938 -4.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 13.988 28.022 -3.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 11.208 25.544 -5.633 1.00 0.00 H new ATOM 0 HH2 TRP A 20 13.513 26.079 -4.957 1.00 0.00 H new ATOM 339 N SER A 21 5.349 29.648 -2.852 1.00 0.00 N ATOM 340 CA SER A 21 3.981 29.981 -3.232 1.00 0.00 C ATOM 341 C SER A 21 3.187 28.721 -3.562 1.00 0.00 C ATOM 342 O SER A 21 3.747 27.714 -3.996 1.00 0.00 O ATOM 343 CB SER A 21 3.980 30.927 -4.434 1.00 0.00 C ATOM 344 OG SER A 21 4.694 30.370 -5.523 1.00 0.00 O ATOM 0 H SER A 21 5.574 28.655 -2.913 1.00 0.00 H new ATOM 0 HA SER A 21 3.506 30.478 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.954 31.134 -4.736 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.428 31.880 -4.151 1.00 0.00 H new ATOM 0 HG SER A 21 4.677 30.994 -6.279 1.00 0.00 H new ATOM 350 N THR A 22 1.875 28.784 -3.352 1.00 0.00 N ATOM 351 CA THR A 22 1.002 27.649 -3.626 1.00 0.00 C ATOM 352 C THR A 22 1.221 27.115 -5.037 1.00 0.00 C ATOM 353 O THR A 22 1.142 25.910 -5.273 1.00 0.00 O ATOM 354 CB THR A 22 -0.481 28.028 -3.458 1.00 0.00 C ATOM 355 OG1 THR A 22 -1.312 26.899 -3.751 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.851 29.187 -4.371 1.00 0.00 C ATOM 0 H THR A 22 1.394 29.609 -2.993 1.00 0.00 H new ATOM 0 HA THR A 22 1.256 26.874 -2.903 1.00 0.00 H new ATOM 0 HB THR A 22 -0.639 28.336 -2.424 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.942 26.100 -3.321 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.903 29.436 -4.234 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.238 30.054 -4.125 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.677 28.902 -5.409 1.00 0.00 H new ATOM 364 N GLU A 23 1.497 28.020 -5.971 1.00 0.00 N ATOM 365 CA GLU A 23 1.729 27.637 -7.359 1.00 0.00 C ATOM 366 C GLU A 23 2.990 26.787 -7.486 1.00 0.00 C ATOM 367 O GLU A 23 2.999 25.772 -8.182 1.00 0.00 O ATOM 368 CB GLU A 23 1.850 28.882 -8.241 1.00 0.00 C ATOM 369 CG GLU A 23 1.850 28.576 -9.729 1.00 0.00 C ATOM 370 CD GLU A 23 0.461 28.286 -10.265 1.00 0.00 C ATOM 371 OE1 GLU A 23 -0.482 29.016 -9.896 1.00 0.00 O ATOM 372 OE2 GLU A 23 0.318 27.329 -11.055 1.00 0.00 O ATOM 0 H GLU A 23 1.565 29.022 -5.792 1.00 0.00 H new ATOM 0 HA GLU A 23 0.877 27.045 -7.693 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.024 29.557 -8.017 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.770 29.409 -7.987 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.275 29.421 -10.270 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.495 27.719 -9.920 1.00 0.00 H new ATOM 379 N MET A 24 4.052 27.209 -6.808 1.00 0.00 N ATOM 380 CA MET A 24 5.319 26.487 -6.846 1.00 0.00 C ATOM 381 C MET A 24 5.220 25.175 -6.075 1.00 0.00 C ATOM 382 O MET A 24 5.660 24.129 -6.551 1.00 0.00 O ATOM 383 CB MET A 24 6.440 27.351 -6.265 1.00 0.00 C ATOM 384 CG MET A 24 6.890 28.468 -7.193 1.00 0.00 C ATOM 385 SD MET A 24 7.765 27.854 -8.645 1.00 0.00 S ATOM 386 CE MET A 24 8.989 29.142 -8.873 1.00 0.00 C ATOM 0 H MET A 24 4.061 28.047 -6.226 1.00 0.00 H new ATOM 0 HA MET A 24 5.548 26.259 -7.887 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.102 27.785 -5.324 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.295 26.715 -6.034 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.020 29.042 -7.513 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.538 29.152 -6.645 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.610 28.905 -9.737 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.487 30.096 -9.038 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.615 29.210 -7.984 1.00 0.00 H new ATOM 396 N VAL A 25 4.639 25.238 -4.880 1.00 0.00 N ATOM 397 CA VAL A 25 4.481 24.055 -4.044 1.00 0.00 C ATOM 398 C VAL A 25 3.678 22.977 -4.763 1.00 0.00 C ATOM 399 O VAL A 25 4.114 21.830 -4.871 1.00 0.00 O ATOM 400 CB VAL A 25 3.784 24.397 -2.713 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.805 23.199 -1.776 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.442 25.604 -2.063 1.00 0.00 C ATOM 0 H VAL A 25 4.270 26.096 -4.470 1.00 0.00 H new ATOM 0 HA VAL A 25 5.483 23.679 -3.835 1.00 0.00 H new ATOM 0 HB VAL A 25 2.744 24.647 -2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.308 23.459 -0.841 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.284 22.363 -2.243 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.837 22.915 -1.571 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.937 25.832 -1.124 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.492 25.385 -1.867 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.369 26.462 -2.731 1.00 0.00 H new ATOM 412 N HIS A 26 2.501 23.352 -5.255 1.00 0.00 N ATOM 413 CA HIS A 26 1.637 22.418 -5.968 1.00 0.00 C ATOM 414 C HIS A 26 2.357 21.825 -7.175 1.00 0.00 C ATOM 415 O HIS A 26 2.419 20.606 -7.336 1.00 0.00 O ATOM 416 CB HIS A 26 0.355 23.119 -6.418 1.00 0.00 C ATOM 417 CG HIS A 26 -0.603 23.391 -5.299 1.00 0.00 C ATOM 418 ND1 HIS A 26 -1.899 23.817 -5.504 1.00 0.00 N ATOM 419 CD2 HIS A 26 -0.448 23.295 -3.958 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.499 23.972 -4.338 1.00 0.00 C ATOM 421 NE2 HIS A 26 -1.640 23.662 -3.383 1.00 0.00 N ATOM 0 H HIS A 26 2.124 24.296 -5.173 1.00 0.00 H new ATOM 0 HA HIS A 26 1.379 21.607 -5.287 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.616 24.062 -6.899 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.141 22.504 -7.169 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.447 22.987 -3.437 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.518 24.297 -4.190 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.831 23.691 -2.381 1.00 0.00 H new ATOM 429 N ARG A 27 2.900 22.695 -8.020 1.00 0.00 N ATOM 430 CA ARG A 27 3.614 22.257 -9.213 1.00 0.00 C ATOM 431 C ARG A 27 4.730 21.281 -8.852 1.00 0.00 C ATOM 432 O ARG A 27 4.967 20.302 -9.561 1.00 0.00 O ATOM 433 CB ARG A 27 4.197 23.462 -9.956 1.00 0.00 C ATOM 434 CG ARG A 27 4.921 23.093 -11.240 1.00 0.00 C ATOM 435 CD ARG A 27 5.962 24.137 -11.612 1.00 0.00 C ATOM 436 NE ARG A 27 7.124 23.543 -12.266 1.00 0.00 N ATOM 437 CZ ARG A 27 8.104 22.932 -11.610 1.00 0.00 C ATOM 438 NH1 ARG A 27 8.062 22.835 -10.288 1.00 0.00 N ATOM 439 NH2 ARG A 27 9.129 22.415 -12.276 1.00 0.00 N ATOM 0 H ARG A 27 2.859 23.707 -7.901 1.00 0.00 H new ATOM 0 HA ARG A 27 2.904 21.746 -9.863 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.392 24.158 -10.190 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.889 23.985 -9.296 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.403 22.123 -11.121 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.199 22.993 -12.050 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.512 24.877 -12.274 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.282 24.665 -10.714 1.00 0.00 H new ATOM 0 HE ARG A 27 7.187 23.600 -13.282 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.276 23.230 -9.772 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.816 22.365 -9.787 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.165 22.487 -13.293 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.881 21.946 -11.771 1.00 0.00 H new ATOM 453 N CYS A 28 5.412 21.553 -7.745 1.00 0.00 N ATOM 454 CA CYS A 28 6.501 20.699 -7.287 1.00 0.00 C ATOM 455 C CYS A 28 6.000 19.288 -6.995 1.00 0.00 C ATOM 456 O CYS A 28 6.450 18.320 -7.607 1.00 0.00 O ATOM 457 CB CYS A 28 7.150 21.291 -6.035 1.00 0.00 C ATOM 458 SG CYS A 28 8.637 20.400 -5.475 1.00 0.00 S ATOM 0 H CYS A 28 5.229 22.359 -7.148 1.00 0.00 H new ATOM 0 HA CYS A 28 7.245 20.644 -8.082 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.415 22.330 -6.233 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.418 21.297 -5.228 1.00 0.00 H new ATOM 463 N GLU A 29 5.065 19.181 -6.056 1.00 0.00 N ATOM 464 CA GLU A 29 4.505 17.888 -5.681 1.00 0.00 C ATOM 465 C GLU A 29 4.027 17.124 -6.913 1.00 0.00 C ATOM 466 O GLU A 29 4.054 15.893 -6.944 1.00 0.00 O ATOM 467 CB GLU A 29 3.344 18.075 -4.702 1.00 0.00 C ATOM 468 CG GLU A 29 3.781 18.531 -3.320 1.00 0.00 C ATOM 469 CD GLU A 29 2.736 18.255 -2.256 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.125 17.166 -2.294 1.00 0.00 O ATOM 471 OE2 GLU A 29 2.528 19.128 -1.388 1.00 0.00 O ATOM 0 H GLU A 29 4.680 19.973 -5.542 1.00 0.00 H new ATOM 0 HA GLU A 29 5.290 17.308 -5.196 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.647 18.806 -5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.802 17.134 -4.610 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.709 18.026 -3.052 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.995 19.599 -3.345 1.00 0.00 H new ATOM 478 N LYS A 30 3.590 17.862 -7.927 1.00 0.00 N ATOM 479 CA LYS A 30 3.108 17.257 -9.163 1.00 0.00 C ATOM 480 C LYS A 30 4.239 16.547 -9.898 1.00 0.00 C ATOM 481 O LYS A 30 4.213 15.328 -10.071 1.00 0.00 O ATOM 482 CB LYS A 30 2.486 18.323 -10.068 1.00 0.00 C ATOM 483 CG LYS A 30 0.973 18.406 -9.961 1.00 0.00 C ATOM 484 CD LYS A 30 0.307 18.202 -11.312 1.00 0.00 C ATOM 485 CE LYS A 30 -1.130 18.700 -11.305 1.00 0.00 C ATOM 486 NZ LYS A 30 -1.956 17.994 -10.287 1.00 0.00 N ATOM 0 H LYS A 30 3.560 18.882 -7.917 1.00 0.00 H new ATOM 0 HA LYS A 30 2.348 16.520 -8.905 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.913 19.294 -9.818 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.757 18.113 -11.102 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.615 17.652 -9.260 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.689 19.378 -9.557 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.872 18.729 -12.081 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.325 17.144 -11.572 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.142 19.771 -11.103 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.569 18.556 -12.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.946 18.300 -10.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.897 16.967 -10.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.603 18.221 -9.335 1.00 0.00 H new ATOM 500 N LYS A 31 5.234 17.316 -10.329 1.00 0.00 N ATOM 501 CA LYS A 31 6.376 16.761 -11.045 1.00 0.00 C ATOM 502 C LYS A 31 6.983 15.591 -10.277 1.00 0.00 C ATOM 503 O LYS A 31 7.511 14.652 -10.873 1.00 0.00 O ATOM 504 CB LYS A 31 7.436 17.842 -11.271 1.00 0.00 C ATOM 505 CG LYS A 31 8.401 17.999 -10.109 1.00 0.00 C ATOM 506 CD LYS A 31 9.622 17.109 -10.273 1.00 0.00 C ATOM 507 CE LYS A 31 10.856 17.732 -9.638 1.00 0.00 C ATOM 508 NZ LYS A 31 12.066 16.886 -9.828 1.00 0.00 N ATOM 0 H LYS A 31 5.272 18.326 -10.194 1.00 0.00 H new ATOM 0 HA LYS A 31 6.026 16.396 -12.011 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.001 17.602 -12.172 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.939 18.795 -11.451 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.716 19.040 -10.035 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.893 17.752 -9.177 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.429 16.137 -9.818 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.806 16.934 -11.333 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.030 18.717 -10.072 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.680 17.880 -8.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.885 17.346 -9.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.911 15.955 -9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.249 16.766 -10.845 1.00 0.00 H new ATOM 522 N CYS A 32 6.903 15.653 -8.953 1.00 0.00 N ATOM 523 CA CYS A 32 7.442 14.598 -8.103 1.00 0.00 C ATOM 524 C CYS A 32 6.660 13.301 -8.285 1.00 0.00 C ATOM 525 O CYS A 32 7.244 12.225 -8.407 1.00 0.00 O ATOM 526 CB CYS A 32 7.405 15.028 -6.635 1.00 0.00 C ATOM 527 SG CYS A 32 8.710 16.213 -6.174 1.00 0.00 S ATOM 0 H CYS A 32 6.470 16.424 -8.444 1.00 0.00 H new ATOM 0 HA CYS A 32 8.477 14.422 -8.397 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.433 15.473 -6.422 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.494 14.142 -6.006 1.00 0.00 H new ATOM 532 N GLU A 33 5.335 13.412 -8.301 1.00 0.00 N ATOM 533 CA GLU A 33 4.474 12.248 -8.467 1.00 0.00 C ATOM 534 C GLU A 33 4.505 11.749 -9.909 1.00 0.00 C ATOM 535 O GLU A 33 4.334 10.558 -10.168 1.00 0.00 O ATOM 536 CB GLU A 33 3.037 12.587 -8.065 1.00 0.00 C ATOM 537 CG GLU A 33 2.868 12.850 -6.578 1.00 0.00 C ATOM 538 CD GLU A 33 1.465 12.548 -6.088 1.00 0.00 C ATOM 539 OE1 GLU A 33 0.534 12.540 -6.920 1.00 0.00 O ATOM 540 OE2 GLU A 33 1.298 12.320 -4.871 1.00 0.00 O ATOM 0 H GLU A 33 4.836 14.296 -8.201 1.00 0.00 H new ATOM 0 HA GLU A 33 4.849 11.456 -7.818 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.711 13.466 -8.620 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.383 11.765 -8.357 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.582 12.242 -6.022 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.106 13.893 -6.368 1.00 0.00 H new ATOM 547 N GLU A 34 4.724 12.669 -10.843 1.00 0.00 N ATOM 548 CA GLU A 34 4.775 12.323 -12.259 1.00 0.00 C ATOM 549 C GLU A 34 6.049 11.548 -12.583 1.00 0.00 C ATOM 550 O GLU A 34 6.000 10.465 -13.165 1.00 0.00 O ATOM 551 CB GLU A 34 4.701 13.587 -13.119 1.00 0.00 C ATOM 552 CG GLU A 34 3.376 14.322 -13.006 1.00 0.00 C ATOM 553 CD GLU A 34 2.981 15.013 -14.297 1.00 0.00 C ATOM 554 OE1 GLU A 34 2.576 14.311 -15.246 1.00 0.00 O ATOM 555 OE2 GLU A 34 3.077 16.257 -14.356 1.00 0.00 O ATOM 0 H GLU A 34 4.869 13.659 -10.645 1.00 0.00 H new ATOM 0 HA GLU A 34 3.917 11.689 -12.483 1.00 0.00 H new ATOM 0 HB2 GLU A 34 5.507 14.261 -12.829 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.870 13.318 -14.162 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.596 13.616 -12.723 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.442 15.061 -12.208 1.00 0.00 H new ATOM 562 N LYS A 35 7.191 12.112 -12.203 1.00 0.00 N ATOM 563 CA LYS A 35 8.479 11.476 -12.451 1.00 0.00 C ATOM 564 C LYS A 35 8.597 10.167 -11.677 1.00 0.00 C ATOM 565 O LYS A 35 9.475 9.349 -11.952 1.00 0.00 O ATOM 566 CB LYS A 35 9.620 12.417 -12.058 1.00 0.00 C ATOM 567 CG LYS A 35 10.540 12.772 -13.213 1.00 0.00 C ATOM 568 CD LYS A 35 11.430 11.602 -13.597 1.00 0.00 C ATOM 569 CE LYS A 35 12.684 12.068 -14.321 1.00 0.00 C ATOM 570 NZ LYS A 35 13.777 12.415 -13.371 1.00 0.00 N ATOM 0 H LYS A 35 7.250 13.009 -11.722 1.00 0.00 H new ATOM 0 HA LYS A 35 8.548 11.256 -13.516 1.00 0.00 H new ATOM 0 HB2 LYS A 35 9.198 13.333 -11.645 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.207 11.952 -11.266 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.944 13.075 -14.074 1.00 0.00 H new ATOM 0 HG3 LYS A 35 11.159 13.626 -12.937 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.711 11.048 -12.701 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.874 10.915 -14.235 1.00 0.00 H new ATOM 0 HE2 LYS A 35 13.026 11.284 -14.997 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.447 12.937 -14.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.614 12.728 -13.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.461 13.181 -12.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.021 11.579 -12.802 1.00 0.00 H new ATOM 584 N PHE A 36 7.707 9.974 -10.709 1.00 0.00 N ATOM 585 CA PHE A 36 7.710 8.763 -9.897 1.00 0.00 C ATOM 586 C PHE A 36 7.158 7.578 -10.685 1.00 0.00 C ATOM 587 O PHE A 36 7.666 6.462 -10.584 1.00 0.00 O ATOM 588 CB PHE A 36 6.886 8.973 -8.626 1.00 0.00 C ATOM 589 CG PHE A 36 7.576 8.499 -7.379 1.00 0.00 C ATOM 590 CD1 PHE A 36 7.425 7.194 -6.941 1.00 0.00 C ATOM 591 CD2 PHE A 36 8.375 9.360 -6.643 1.00 0.00 C ATOM 592 CE1 PHE A 36 8.059 6.754 -5.794 1.00 0.00 C ATOM 593 CE2 PHE A 36 9.012 8.926 -5.496 1.00 0.00 C ATOM 594 CZ PHE A 36 8.852 7.622 -5.070 1.00 0.00 C ATOM 0 H PHE A 36 6.974 10.641 -10.468 1.00 0.00 H new ATOM 0 HA PHE A 36 8.741 8.544 -9.620 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.655 10.033 -8.523 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.936 8.448 -8.728 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.804 6.511 -7.502 1.00 0.00 H new ATOM 0 HD2 PHE A 36 8.501 10.382 -6.970 1.00 0.00 H new ATOM 0 HE1 PHE A 36 7.934 5.733 -5.465 1.00 0.00 H new ATOM 0 HE2 PHE A 36 9.634 9.606 -4.933 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.346 7.282 -4.172 1.00 0.00 H new ATOM 604 N GLU A 37 6.114 7.832 -11.468 1.00 0.00 N ATOM 605 CA GLU A 37 5.491 6.786 -12.271 1.00 0.00 C ATOM 606 C GLU A 37 6.480 6.215 -13.283 1.00 0.00 C ATOM 607 O GLU A 37 6.315 5.093 -13.762 1.00 0.00 O ATOM 608 CB GLU A 37 4.261 7.334 -12.997 1.00 0.00 C ATOM 609 CG GLU A 37 2.968 7.166 -12.217 1.00 0.00 C ATOM 610 CD GLU A 37 2.595 5.710 -12.013 1.00 0.00 C ATOM 611 OE1 GLU A 37 3.171 4.848 -12.709 1.00 0.00 O ATOM 612 OE2 GLU A 37 1.727 5.433 -11.159 1.00 0.00 O ATOM 0 H GLU A 37 5.683 8.751 -11.563 1.00 0.00 H new ATOM 0 HA GLU A 37 5.181 5.985 -11.600 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.415 8.393 -13.206 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.163 6.831 -13.959 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.068 7.651 -11.246 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.161 7.673 -12.745 1.00 0.00 H new ATOM 619 N ARG A 38 7.507 6.995 -13.603 1.00 0.00 N ATOM 620 CA ARG A 38 8.521 6.569 -14.560 1.00 0.00 C ATOM 621 C ARG A 38 9.885 7.151 -14.201 1.00 0.00 C ATOM 622 O ARG A 38 10.109 8.354 -14.327 1.00 0.00 O ATOM 623 CB ARG A 38 8.129 6.997 -15.976 1.00 0.00 C ATOM 624 CG ARG A 38 8.751 6.139 -17.065 1.00 0.00 C ATOM 625 CD ARG A 38 7.907 4.907 -17.354 1.00 0.00 C ATOM 626 NE ARG A 38 8.214 3.807 -16.444 1.00 0.00 N ATOM 627 CZ ARG A 38 9.313 3.066 -16.531 1.00 0.00 C ATOM 628 NH1 ARG A 38 10.205 3.307 -17.482 1.00 0.00 N ATOM 629 NH2 ARG A 38 9.522 2.083 -15.666 1.00 0.00 N ATOM 0 H ARG A 38 7.659 7.925 -13.214 1.00 0.00 H new ATOM 0 HA ARG A 38 8.587 5.482 -14.522 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.044 6.959 -16.071 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.426 8.035 -16.128 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.861 6.728 -17.976 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.752 5.833 -16.761 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.851 5.163 -17.269 1.00 0.00 H new ATOM 0 HD3 ARG A 38 8.076 4.585 -18.382 1.00 0.00 H new ATOM 0 HE ARG A 38 7.548 3.596 -15.701 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.048 4.063 -18.149 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.048 2.737 -17.547 1.00 0.00 H new ATOM 0 HH21 ARG A 38 8.838 1.895 -14.933 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.366 1.515 -15.734 1.00 0.00 H new ATOM 643 N GLN A 39 10.791 6.287 -13.754 1.00 0.00 N ATOM 644 CA GLN A 39 12.133 6.716 -13.375 1.00 0.00 C ATOM 645 C GLN A 39 12.905 7.223 -14.589 1.00 0.00 C ATOM 646 O GLN A 39 13.476 8.313 -14.561 1.00 0.00 O ATOM 647 CB GLN A 39 12.893 5.563 -12.717 1.00 0.00 C ATOM 648 CG GLN A 39 13.570 5.948 -11.411 1.00 0.00 C ATOM 649 CD GLN A 39 14.514 4.875 -10.905 1.00 0.00 C ATOM 650 OE1 GLN A 39 14.666 3.823 -11.527 1.00 0.00 O ATOM 651 NE2 GLN A 39 15.154 5.136 -9.772 1.00 0.00 N ATOM 0 H GLN A 39 10.621 5.287 -13.645 1.00 0.00 H new ATOM 0 HA GLN A 39 12.038 7.533 -12.660 1.00 0.00 H new ATOM 0 HB2 GLN A 39 12.201 4.742 -12.530 1.00 0.00 H new ATOM 0 HB3 GLN A 39 13.646 5.192 -13.412 1.00 0.00 H new ATOM 0 HG2 GLN A 39 14.124 6.876 -11.553 1.00 0.00 H new ATOM 0 HG3 GLN A 39 12.809 6.143 -10.655 1.00 0.00 H new ATOM 0 HE21 GLN A 39 14.997 6.021 -9.290 1.00 0.00 H new ATOM 0 HE22 GLN A 39 15.802 4.451 -9.383 1.00 0.00 H new ATOM 660 N GLN A 40 12.918 6.425 -15.651 1.00 0.00 N ATOM 661 CA GLN A 40 13.622 6.793 -16.874 1.00 0.00 C ATOM 662 C GLN A 40 12.682 7.487 -17.854 1.00 0.00 C ATOM 663 O GLN A 40 11.475 7.241 -17.853 1.00 0.00 O ATOM 664 CB GLN A 40 14.235 5.554 -17.528 1.00 0.00 C ATOM 665 CG GLN A 40 13.217 4.668 -18.227 1.00 0.00 C ATOM 666 CD GLN A 40 13.852 3.466 -18.898 1.00 0.00 C ATOM 667 OE1 GLN A 40 13.983 3.421 -20.122 1.00 0.00 O ATOM 668 NE2 GLN A 40 14.252 2.484 -18.099 1.00 0.00 N ATOM 0 H GLN A 40 12.449 5.520 -15.690 1.00 0.00 H new ATOM 0 HA GLN A 40 14.420 7.487 -16.609 1.00 0.00 H new ATOM 0 HB2 GLN A 40 14.987 5.870 -18.251 1.00 0.00 H new ATOM 0 HB3 GLN A 40 14.751 4.969 -16.767 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.479 4.326 -17.501 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.682 5.255 -18.973 1.00 0.00 H new ATOM 0 HE21 GLN A 40 14.124 2.563 -17.090 1.00 0.00 H new ATOM 0 HE22 GLN A 40 14.687 1.650 -18.494 1.00 0.00 H new ATOM 677 N ARG A 41 13.242 8.356 -18.690 1.00 0.00 N ATOM 678 CA ARG A 41 12.453 9.087 -19.674 1.00 0.00 C ATOM 679 C ARG A 41 12.080 8.187 -20.848 1.00 0.00 C ATOM 680 O ARG A 41 12.947 7.729 -21.592 1.00 0.00 O ATOM 681 CB ARG A 41 13.229 10.305 -20.178 1.00 0.00 C ATOM 682 CG ARG A 41 12.416 11.589 -20.175 1.00 0.00 C ATOM 683 CD ARG A 41 13.183 12.736 -20.816 1.00 0.00 C ATOM 684 NE ARG A 41 13.980 13.474 -19.840 1.00 0.00 N ATOM 685 CZ ARG A 41 14.943 14.327 -20.172 1.00 0.00 C ATOM 686 NH1 ARG A 41 15.226 14.548 -21.448 1.00 0.00 N ATOM 687 NH2 ARG A 41 15.624 14.962 -19.226 1.00 0.00 N ATOM 0 H ARG A 41 14.239 8.571 -18.705 1.00 0.00 H new ATOM 0 HA ARG A 41 11.536 9.424 -19.190 1.00 0.00 H new ATOM 0 HB2 ARG A 41 14.114 10.444 -19.557 1.00 0.00 H new ATOM 0 HB3 ARG A 41 13.579 10.109 -21.192 1.00 0.00 H new ATOM 0 HG2 ARG A 41 11.481 11.430 -20.712 1.00 0.00 H new ATOM 0 HG3 ARG A 41 12.154 11.853 -19.150 1.00 0.00 H new ATOM 0 HD2 ARG A 41 13.836 12.344 -21.596 1.00 0.00 H new ATOM 0 HD3 ARG A 41 12.481 13.416 -21.300 1.00 0.00 H new ATOM 0 HE ARG A 41 13.787 13.327 -18.849 1.00 0.00 H new ATOM 0 HH11 ARG A 41 14.704 14.063 -22.178 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.966 15.203 -21.700 1.00 0.00 H new ATOM 0 HH21 ARG A 41 15.408 14.795 -18.243 1.00 0.00 H new ATOM 0 HH22 ARG A 41 16.363 15.617 -19.482 1.00 0.00 H new TER 701 ARG A 41